BioLiP

PDB

BioLiP

PDB CCD ID:

VRR

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3

InChIKey:

HCTJHQFFNDLDPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC)CCNCc1ccccc1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCOC(=O)CCNCc1ccccc1

Name:

ethyl N-benzyl-beta-alaninate

ZINC:

ZINC000001673233

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).